MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02303281

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

OCC([NH2+]C(Cc1ccccc1)c1ccccc1)C

InChI:

InChI=1/C17H21NO/c1-14(13-19)18-17(16-10-6-3-7-11-16)12-15-8-4-2-5-9-15/h2-11,14,17-19H,12-13H2,1H3/p+1/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7326 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.05503	SlogP: 2.01007	Reactive groups: 0

Topological Properties
Globularity: 0.218352	Sterimol/B1: 2.37269	Sterimol/B2: 3.56567	Sterimol/B3: 5.25612
Sterimol/B4: 6.15027	Sterimol/L: 14.3428

Surface and Volume Properties
Accessible surface: 520.824	Positive charged surface: 344.778	Negative charged surface: 176.046	Volume: 283.25
Hydrophobic surface: 459.959	Hydrophilic surface: 60.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02303280
NCID-ZINC01667122